@MOLECULE 56944014 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.2529 0.4341 -2.4873 O.2 1 noname -0.2956 2 N1 5.0030 0.7350 -0.3991 N.3 1 noname -0.3032 3 C1 1.1178 0.9921 -0.0856 C.3 1 noname 0.0525 4 C2 2.5296 0.4009 -0.2392 C.3 1 noname -0.0239 5 C3 3.6822 1.3695 -0.5968 C.3 1 noname -0.0005 6 C4 0.9921 2.2500 0.7837 C.2 1 noname -0.0440 7 C5 0.7328 1.1435 -1.5992 C.2 1 noname 0.1402 8 C6 5.9897 1.5463 -1.1942 C.3 1 noname -0.0018 9 C7 5.3012 0.5427 1.0668 C.3 1 noname -0.0018 10 C8 0.2525 -0.1780 0.4611 C.3 1 noname -0.0485 11 C9 -0.3171 2.2105 -1.9266 C.3 1 noname 0.0110 12 C10 7.4060 1.8372 -0.5749 C.3 1 noname -0.0403 13 C11 6.1065 1.6645 1.7809 C.3 1 noname -0.0403 14 C12 0.3915 3.4462 0.2223 C.2 1 noname -0.0460 15 C13 7.3857 2.0341 0.9713 C.3 1 noname -0.0509 16 C14 -0.0420 3.5450 -1.1905 C.3 1 noname -0.0206 17 C15 1.4556 2.3038 2.1608 C.2 1 noname -0.0518 18 C16 0.2087 4.6362 0.9972 C.2 1 noname -0.0544 19 C17 1.2829 3.4926 2.9208 C.2 1 noname -0.0590 20 C18 0.6556 4.6360 2.3400 C.2 1 noname -0.0597 21 H1 2.5049 -0.4163 -0.9601 H 1 noname 0.0293 22 H2 2.8161 -0.0342 0.7182 H 1 noname 0.0293 23 H3 3.5826 1.6851 -1.6353 H 1 noname 0.0431 24 H4 3.6378 2.2300 0.0708 H 1 noname 0.0431 25 H5 5.5266 2.4848 -1.4988 H 1 noname 0.0430 26 H6 6.1149 1.0637 -2.1635 H 1 noname 0.0430 27 H7 4.3713 0.3633 1.6063 H 1 noname 0.0430 28 H8 5.9736 -0.3143 1.1074 H 1 noname 0.0430 29 H9 -0.7737 0.1626 0.5991 H 1 noname 0.0244 30 H10 0.2686 -1.0046 -0.2493 H 1 noname 0.0244 31 H11 0.6559 -0.5125 1.4169 H 1 noname 0.0244 32 H12 -1.3063 1.8426 -1.6541 H 1 noname 0.0350 33 H13 -0.3975 2.3483 -3.0048 H 1 noname 0.0350 34 H14 5.4784 2.5485 1.8914 H 1 noname 0.0279 35 H15 6.3652 1.3670 2.7971 H 1 noname 0.0279 36 H16 7.8349 2.7205 -1.0480 H 1 noname 0.0279 37 H17 8.0098 0.9493 -0.7622 H 1 noname 0.0279 38 H18 7.6858 3.0541 1.2117 H 1 noname 0.0267 39 H19 8.1888 1.3916 1.3325 H 1 noname 0.0267 40 H20 -0.9221 4.1846 -1.2567 H 1 noname 0.0320 41 H21 0.7502 4.0936 -1.7001 H 1 noname 0.0320 42 H22 1.9041 1.4896 2.5809 H 1 noname 0.0625 43 H23 -0.2319 5.4621 0.5922 H 1 noname 0.0625 44 H24 1.6089 3.5288 3.8866 H 1 noname 0.0622 45 H25 0.5262 5.4739 2.9071 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 5 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 10 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 23 1 13 5 24 1 14 6 14 1 15 6 17 2 16 7 11 1 17 8 12 1 18 8 25 1 19 8 26 1 20 9 13 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 16 1 27 11 32 1 28 11 33 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 15 1 33 13 34 1 34 13 35 1 35 14 16 1 36 14 18 2 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 19 1 42 17 42 1 43 18 20 1 44 18 43 1 45 19 20 2 46 19 44 1 47 20 45 1 @SUBSTRUCTURE 1 noname 1